Information card for entry 7033518

Structure parameters

• Chemical name: [MnIII(OMe)(dpaq)](OTf)
• Formula: C50 H46 F6 Mn2 N10 O10.73 S2
• Calculated formula: C50 H46 F6 Mn2 N10 O10.73 S2
• Title of publication: O-H bond oxidation by a monomeric Mn(III)-OMe complex.
• Authors of publication: Wijeratne, Gayan B.; Day, Victor W.; Jackson, Timothy A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3295 - 3306
• a: 13.6388 ± 0.0004 Å
• b: 26.1547 ± 0.0007 Å
• c: 15.1412 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5401.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No